#!/bin/bash
#SBATCH -A exciton
#SBATCH -p exciton
#SBATCH -N 1
#SBATCH -n 1
#SBATCH --mem-per-cpu=1000
#SBATCH -t 2:00:00
#SBATCH -J pyxaid
#SBATCH -e out_%j
#SBATCH -o out_%j



python py-scr3.py  > namd_%j

